(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one

C26H25Cl2N3O3 — CID 118622850

About (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one

(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one (PubChem CID 118622850) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one
• PubChem CID: 118622850
• Molecular Formula: C26H25Cl2N3O3
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.13
• IUPAC Name: (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one
• SMILES: C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(C(c2nnc(C)o2)C2CC2)C1=O
• InChI: InChI=1S/C26H25Cl2N3O3/c1-3-5-21-26(32)31(23(17-8-9-17)25-30-29-15(2)33-25)22(16-10-12-19(27)13-11-16)24(34-21)18-6-4-7-20(28)14-18/h3-4,6-7,10-14,17,21-24H,1,5,8-9H2,2H3/t21-,22+,23?,24-/m1/s1
• InChIKey: NQDDXBMWVFWOQF-MBDJBHLASA-N
• XLogP: 6.42
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one?

The IUPAC name of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one (CID 118622850) is (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one.

What is the SMILES notation for (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one?

The canonical SMILES for (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one is C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(C(c2nnc(C)o2)C2CC2)C1=O.

What is the InChIKey of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one?

The InChIKey is NQDDXBMWVFWOQF-MBDJBHLASA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-3-5-21-26(32)31(23(17-8-9-17)25-30-29-15(2)33-25)22(16-10-12-19(27)13-11-16)24(34-21)18-6-4-7-20(28)14-18/h3-4,6-7,10-14,17,21-24H,1,5,8-9H2,2H3/t21-,22+,23?,24-/m1/s1.

What are the key properties of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one?

(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one has a molecular weight of 498.41 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 118622850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).